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ID: ALA73002
PubChem CID: 44311920
Max Phase: Preclinical
Molecular Formula: C45H46N8O14
Molecular Weight: 922.90
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NOC(=O)COc4ccc5nc6c(cc5c4)Cn4c-6cc5c(c4=O)COC(=O)C5(O)CC)cn3COC)cn2COC)cn1COC
Standard InChI: InChI=1S/C45H46N8O14/c1-6-45(60)32-15-34-39-26(16-53(34)42(57)31(32)20-66-44(45)59)10-25-11-30(8-9-33(25)48-39)65-21-38(54)67-49-29-14-36(51(19-29)23-62-4)41(56)46-27-12-35(50(17-27)22-61-3)40(55)47-28-13-37(43(58)64-7-2)52(18-28)24-63-5/h8-15,17-19,49,60H,6-7,16,20-24H2,1-5H3,(H,46,56)(H,47,55)
Standard InChI Key: SWIKPKGMWWHQJE-UHFFFAOYSA-N
Molfile:
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
Molecular Weight: 922.90 | Molecular Weight (Monoisotopic): 922.3133 | AlogP: 3.93 | #Rotatable Bonds: 18 |
Polar Surface Area: 255.96 | Molecular Species: NEUTRAL | HBA: 20 | HBD: 4 |
#RO5 Violations: 2 | HBA (Lipinski): 22 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: 11.71 | CX Basic pKa: 3.14 | CX LogP: 2.79 | CX LogD: 2.79 |
Aromatic Rings: 6 | Heavy Atoms: 67 | QED Weighted: 0.05 | Np Likeness Score: 0.03 |
1. Zhao R, al-Said NH, Sternbach DL, Lown JW.. (1997) Camptothecin and minor-groove binder hybrid molecules: synthesis, inhibition of topoisomerase I, and anticancer cytotoxicity in vitro., 40 (2): [PMID:9003520] [10.1021/jm9605804] |
2. Uehling, D E DE and 9 more authors. 1995-03-31 Synthesis, topoisomerase I inhibitory activity, and in vivo evaluation of 11-azacamptothecin analogs. [PMID:7707314] |
3. Luzzio, M J MJ and 9 more authors. 1995-02-03 Synthesis and antitumor activity of novel water soluble derivatives of camptothecin as specific inhibitors of topoisomerase I. [PMID:7853331] |
4. Wall, M E ME and 8 more authors. 1993-09-03 Plant antitumor agents. 30. Synthesis and structure activity of novel camptothecin analogs. [PMID:8410981] |
5. Lackey, K K and 10 more authors. 1996-02-02 Water soluble inhibitors of topoisomerase I: quaternary salt derivatives of camptothecin. [PMID:8576914] |
6. Saulnier, Mark G MG and 23 more authors. 2005-04-07 Discovery of a fluoroindolo[2,3-a]carbazole clinical candidate with broad spectrum antitumor activity in preclinical tumor models superior to the marketed oncology drug, CPT-11. [PMID:15801816] |
7. Sunami, Satoshi S and 5 more authors. 2009-05-28 Synthesis and biological activities of topoisomerase I inhibitors, 6-arylmethylamino analogues of edotecarin. [PMID:19397324] |
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